Electronic structure and bonding of the molecule Ge/sub 2/ from all-electron ab initio calculations and equilibrium measurements
In the present study the authors present all-electron ab initio Hartree-Fock (HF) and configuration interaction (CI) calculations of the low-lying electronic states resulting from the interaction between two Ge atoms. The ground state of the Ge/sub 2/ molecule is a /sup 3/..sigma../sub g//sup -/(sigma/sub g//sup 2/..pi../sub u//sup 2/) state with a /sup 3/PI/sub u/(sigma/sub g//sup 1/..pi../sub u//sup 3/) state as the first excited state but almost degenerate with the ground state. The calculated spectroscopic constants of the low-lying states have been used for evaluating the dissociation energy of the Ge/sub 2/ molecule from data obtained in new mass spectrometric equilibrium measurements. The selected value of the dissociation energy is D/sup 0//sub 0/(Ge/sub 2/) = 260.4 +/- 7.0 (D/sup 0//sub 298/ = 263.5 +/- 7.0) kJ mol..sqrt../sub 1/ and from this the heat of formation is derived as ..delta..H/sub f//sup 0//sub 0/(Ge/sub 2/) = 483.0 +/- 7.0 (..delta..H/sub f//sup 0//sub 298/ = 484.8 +/- 7.0) kJ mol/sup -1/. Also, the earlier literature values for D/sup 0//sub 0/(Ge/sub 2/) have been reassessed.
- Research Organization:
- Texas A and M Univ., College Station
- OSTI ID:
- 5333049
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 90:13; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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360102 -- Metals & Alloys-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
DATA
DIMENSIONS
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
ENTROPY
EXCITED STATES
EXPERIMENTAL DATA
FREE ENTHALPY
GERMANIUM
GROUND STATES
INFORMATION
LENGTH
MASS SPECTRA
METALS
NUMERICAL DATA
PHYSICAL PROPERTIES
SPECTRA
THERMODYNAMIC PROPERTIES
VIBRATIONAL STATES